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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B3LYP/6-31G(2df,p)

species name calculated experimental difference
HCCCl Chloroacetylene 4.247    
NaLi lithium sodium 30.862 39.999 -9.137
CH3CHClCH2CH3 Butane, 2-chloro- 8.363 12.499 -4.137
C16H10 Pyrene 26.103 29.720 -3.617
C14H10 Anthracene 23.693 26.700 -3.007
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.446 11.301 -2.854
(CH3)3CC(CH3)3 tetramethylbutane 12.936 15.610 -2.674
TiCl4 Titanium tetrachloride 12.376 15.001 -2.625
C5H12O 1-Pentanol 9.005 11.581 -2.575
CH2CHCHCH2 1,3-Butadiene 6.427 8.881 -2.454
C14H10 Phenanthrene 22.445 24.779 -2.335
C9H20 Nonane 15.129 17.370 -2.241
C10H8 naphthalene 15.258 17.400 -2.142
C6H15N triethylamine 11.249 13.380 -2.130
CH2CHCHCH2 1,3-Butadiene 6.884 8.881 -1.997
C6H5OCH3 Anisole 11.130 13.100 -1.969
CS2 Carbon disulfide 6.806 8.749 -1.942
CSe2 Carbon diselenide 9.331 11.269 -1.939
C5H12 Propane, 2,2-dimethyl- 8.303 10.240 -1.937
PCl3 Phosphorus trichloride 8.718 10.634 -1.916
BCl3 Borane, trichloro- 6.790 8.700 -1.910
C6H5CHO benzaldehyde 10.913 12.800 -1.887
C5H11Cl Pentane, 1-chloro- 10.139 12.000 -1.861
C6H5CHCH2 Styrene 12.570 14.409 -1.840
C8H18 Octane 13.438 15.239 -1.802
AsCl3 Arsenous trichloride 9.584 11.370 -1.787
CH2ClCHCl2 1,1,2-trichloroethane 8.492 10.260 -1.768
PBr3 Phosphorus tribromide 12.631 14.380 -1.749
C6H12 hex-1-ene 9.938 11.650 -1.713
CCl3CHO trichloroacetaldehyde 8.821 10.500 -1.679
C2H6O2S Dimethyl sulfone 6.737 8.401 -1.664
C6H5OH phenol 9.254 10.909 -1.656
C5H5N Pyridine 7.860 9.493 -1.634
C7H16 heptane 11.752 13.371 -1.619
SiCl4 Silane, tetrachloro- 9.659 11.269 -1.610
C6H5NH2 aniline 9.972 11.581 -1.609
CH3CCl3 Ethane, 1,1,1-trichloro- 8.515 10.120 -1.605
C6H10O cyclohexanone 9.464 11.061 -1.597
C6H10 1-Hexyne 9.309 10.900 -1.592
C6H5F Fluorobenzene 8.623 10.200 -1.577
GeCl4 Germanium Tetrachloride 10.917 12.490 -1.574
CH2Cl2 Methylene chloride 5.093 6.659 -1.566
C6H14 Hexane 10.079 11.630 -1.550
C4H5N Pyrrole 6.393 7.940 -1.547
CHBr3 bromoform 10.297 11.840 -1.543
C5H12O Propane, 1-ethoxy- 9.141 10.680 -1.539
C5H10 2-Pentene, (E)- 8.301 9.839 -1.538
C3H7OC3H7 di-n-propyl ether 10.686 12.219 -1.534
CH3CH(NH2)CH3 2-Propanamine 6.236 7.769 -1.533
Si2H6 disilane 7.882 9.410 -1.527
C2H8N2 Ethylenediamine 5.679 7.200 -1.521
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.360 9.879 -1.520
CH3SCH3 Dimethyl sulfide 6.037 7.550 -1.513
C6H5CH3 toluene 10.359 11.861 -1.501
CH2CHCH2CH2CH3 1-pentene 8.156 9.650 -1.494
C6H4O2 parabenzoquinone 9.739 11.229 -1.490
C5H11N Piperidine 8.831 10.320 -1.488
CH3CH2Cl Ethyl chloride 5.104 6.590 -1.485
C5H10O 3-Pentanone 8.447 9.930 -1.483
NH2CH2CH2CH3 1-Propanamine 6.228 7.700 -1.471
C6H6 Benzene 8.490 9.959 -1.470
C5H10 Cyclopentane 7.706 9.170 -1.464
C5H12 Pentane 8.417 9.879 -1.462
C2H4S Thiirane 5.450 6.910 -1.460
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.574 8.030 -1.456
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.955 8.401 -1.446
C5H10O 2-Pentanone 8.493 9.930 -1.437
C5H11N Piperidine 8.886 10.320 -1.433
C4H10O Methyl propyl ether 7.429 8.860 -1.431
C3H7OC3H7 di-n-propyl ether 10.793 12.219 -1.426
C4H4O Furan 5.809 7.230 -1.421
C5H8O Cyclopentanone 7.829 9.250 -1.421
CH3CH2SH ethanethiol 5.967 7.380 -1.413
C4H4N2O2 Uracil 8.690 10.090 -1.400
C6H5Cl chlorobenzene 10.462 11.861 -1.399
C3H8O2 Methane, dimethoxy- 6.306 7.700 -1.394
CCl4 Carbon tetrachloride 8.617 10.002 -1.385
CH3CH2SH ethanethiol 5.996 7.380 -1.384
CH3CHCl2 Ethane, 1,1-dichloro- 6.784 8.161 -1.376
CH3SOCH3 Dimethyl sulfoxide 6.605 7.969 -1.364
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.649 8.000 -1.351
CH3COCH2CH3 2-Butanone 6.845 8.190 -1.345
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.813 8.150 -1.337
CHFCl2 fluorodichloromethane 5.303 6.611 -1.308
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.192 6.499 -1.307
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.575 7.880 -1.305
CH3CH2CH2CH3 Butane 6.725 8.020 -1.295
CCl2O Phosgene 5.502 6.790 -1.288
CH3CCH propyne 4.266 5.550 -1.284
CHCl3 Chloroform 6.846 8.129 -1.284
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.220 6.499 -1.279
CHOCH2CH2CH3 Butanal 6.903 8.180 -1.277
CH3CH(CH3)CH3 Isobutane 6.737 8.009 -1.273
CH3CH(CH3)CH3 Isobutane 6.737 8.009 -1.273
CH3CH(CH3)CH3 Isobutane 6.737 8.009 -1.273
C4H10O 2-Butanol, (.+/-.)- 7.307 8.570 -1.263
CHOCHCHCH3 2-Butenal 7.244 8.500 -1.255
CH2CHCH2CH3 1-Butene 6.576 7.830 -1.254
CH3CH2CH2CH3 Butane 6.775 8.020 -1.245
CH3CH2NH2 Ethylamine 4.631 5.870 -1.239
CHClCCl2 Trichloroethylene 8.515 9.751 -1.235
C4H6O2 2,3-Butanedione 6.969 8.201 -1.231
CH2CCl2 Ethene, 1,1-dichloro- 6.601 7.830 -1.229
C4H10O Ethoxy ethane 7.502 8.730 -1.228
C3H7NO dimethylformamide 6.583 7.809 -1.227
C3H7NO dimethylformamide 6.583 7.809 -1.227
CFCl3 Trichloromonofluoromethane 7.034 8.249 -1.216
C4H10O 1-Butanol 7.354 8.570 -1.215
CH2ClCH2OH 2-Chloroethanol 5.667 6.880 -1.213
CH3CCCH3 2-Butyne 6.271 7.480 -1.209
CH3CH2COOH Propanoic Acid 5.754 6.960 -1.206
C6H4Cl2 1,3-dichlorobenzene 12.525 13.729 -1.204
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.850 8.049 -1.200
C6H5NO2 Nitrobenzene 11.075 12.259 -1.184
C4H8O Furan, tetrahydro- 6.714 7.880 -1.167
Cl2 Chlorine diatomic 3.447 4.610 -1.163
Cl2 Chlorine diatomic 3.447 4.610 -1.163
C5H9N Propanenitrile, 2,2-dimethyl- 8.431 9.591 -1.160
C4H4O2 2-Oxetanone, 4-methylene- 6.847 8.000 -1.153
C4H4S Thiophene 7.861 9.010 -1.149
CH3CHCHCH3 2-Butene, (E)- 6.733 7.880 -1.147
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.864 8.000 -1.137
BrCN Cyanogen bromide 4.703 5.824 -1.121
CH2CHCHO Acrolein 5.261 6.379 -1.118
CH2CO Ketene 3.283 4.400 -1.117
C4H8O2 Ethyl acetate 7.507 8.620 -1.113
PF3 Phosphorus trifluoride 3.304 4.414 -1.111
C4H2 Diacetylene 5.709 6.811 -1.102
C4H2 Diacetylene 5.709 6.811 -1.102
C12H10 biphenyl 18.546 19.640 -1.095
C3H8O3 1,2,3-Propanetriol 6.765 7.860 -1.094
CH2CHCH3 Propene 4.902 5.990 -1.088
C3H7ONO Propyl nitrite 7.419 8.500 -1.081
C4H8O2 1,4-Dioxane 7.353 8.430 -1.077
CH3CH2CHO Propanal 5.273 6.350 -1.077
C2H2 Acetylene 2.412 3.487 -1.074
C3H6 Cyclopropane 4.569 5.640 -1.071
C2H5SC2H5 Diethyl sulfide 9.499 10.549 -1.050
C2H6O2 1,2-Ethanediol 4.662 5.710 -1.048
H2S Hydrogen sulfide 2.589 3.631 -1.041
H2S Hydrogen sulfide 2.589 3.631 -1.041
SiH4 Silane 3.741 4.777 -1.037
SiH4 Silane 3.741 4.777 -1.037
C2H4 Ethylene 3.167 4.188 -1.021
C2H4 Ethylene 3.167 4.188 -1.021
H2Se Hydrogen selenide 3.750 4.770 -1.020
CH3Br methyl bromide 4.591 5.610 -1.019
CH3COCH3 Acetone 5.265 6.270 -1.005
OCS Carbonyl sulfide 4.086 5.090 -1.005
C4H5N (E)-2-Butenenitrile 7.197 8.201 -1.004
C6H5CN phenyl cyanide 10.978 11.981 -1.003
C2H5CN ethyl cyanide 5.244 6.240 -0.996
C3H7ONO Propyl nitrite 7.505 8.500 -0.995
CH3OCH3 Dimethyl ether 4.168 5.160 -0.992
HCOOC2H5 Ethyl formate 5.890 6.880 -0.990
CH3Cl Methyl chloride 3.426 4.416 -0.989
N2H4 Hydrazine 2.476 3.460 -0.984
CH3COOCH3 methyl acetate 5.828 6.811 -0.982
CH3CH2OH Ethanol 4.131 5.112 -0.982
CH3COOH Acetic acid 4.182 5.149 -0.968
CH3CONH2 Acetamide 4.717 5.670 -0.953
CF2Cl2 difluorodichloromethane 5.420 6.370 -0.950
CH3CHOHCH3 Isopropyl alcohol 5.720 6.670 -0.950
C3H7OH 1-Propanol 5.721 6.670 -0.949
O3 Ozone 2.135 3.079 -0.944
C2N2 Cyanogen 4.106 5.015 -0.909
C2N2 Cyanogen 4.106 5.015 -0.909
CH2FCl fluorochloromethane 3.623 4.509 -0.886
CHONH2 formamide 3.196 4.080 -0.884
CHONH2 formamide 3.196 4.080 -0.884
CHONH2 formamide 3.196 4.080 -0.884
CHONH2 formamide 3.199 4.080 -0.881
SeF6 Selenium hexafluoride 4.442 5.320 -0.878
C2H4O Ethylene oxide 3.563 4.431 -0.868
CH2CCH2 allene 4.824 5.690 -0.866
CH3NO2 Methane, nitro- 3.944 4.800 -0.855
C3H6O3 1,3,5-Trioxane 6.169 7.020 -0.851
CH3OCHO methyl formate 4.218 5.050 -0.832
CF3Cl Methane, chlorotrifluoro- 3.837 4.650 -0.813
SO2 Sulfur dioxide 3.070 3.882 -0.813
PH3 Phosphine 3.435 4.237 -0.802
PH3 Phosphine 3.435 4.237 -0.802
HCl Hydrogen chloride 1.716 2.515 -0.799
HCl Hydrogen chloride 1.716 2.515 -0.799
CH3NHCH3 Dimethylamine 4.670 5.447 -0.777
C3H8 Propane 5.149 5.921 -0.772
N(CH3)3 Trimethylamine 6.325 7.076 -0.751
CH3NH2 methyl amine 3.005 3.754 -0.749
CH3NH2 methyl amine 3.005 3.754 -0.748
C3H5Cl 1-Propene, 3-chloro- 6.659 7.400 -0.741
CF3Br Bromotrifluoromethane 4.917 5.650 -0.734
NO2 Nitrogen dioxide 2.181 2.910 -0.729
NO2 Nitrogen dioxide 2.181 2.910 -0.729
NO2 Nitrogen dioxide 2.181 2.910 -0.729
C2H6 Ethane 3.501 4.226 -0.725
NH3 Ammonia 1.402 2.103 -0.700
NH3 Ammonia 1.402 2.103 -0.700
CH3OH Methyl alcohol 2.515 3.210 -0.694
CH3OH Methyl alcohol 2.515 3.210 -0.694
HBr hydrogen bromide 2.925 3.616 -0.690
HCOOH Formic acid 2.632 3.319 -0.688
C2H6 Ethane 3.548 4.226 -0.678
CHF2Cl difluorochloromethane 3.765 4.440 -0.675
H2CO Formaldehyde 2.101 2.770 -0.669
H2CO Formaldehyde 2.101 2.770 -0.669
HCN Hydrogen cyanide 1.928 2.593 -0.665
HCN Hydrogen cyanide 1.928 2.593 -0.665
CH3CN Acetonitrile 3.624 4.280 -0.656
Br2 Bromine diatomic 5.778 6.431 -0.653
N2O Nitrous oxide 2.347 2.998 -0.651
N2O Nitrous oxide 2.347 2.998 -0.651
CH3CF3 Ethane, 1,1,1-trifluoro- 3.768 4.400 -0.632
SF6 Sulfur Hexafluoride 3.907 4.490 -0.583
CH2F2 Methane, difluoro- 2.187 2.761 -0.573
H2O Water 0.936 1.501 -0.566
CH3CHO Acetaldehyde 3.721 4.278 -0.557
NF3 Nitrogen trifluoride 2.254 2.810 -0.556
C5H8 Spiropentane 7.505 8.049 -0.545
CHF3 Methane, trifluoro- 2.281 2.801 -0.520
CH4 Methane 1.958 2.448 -0.490
CH4 Methane 1.958 2.448 -0.490
GeF4 Germanium tetrafluoride 3.582 4.050 -0.468
CF4 Carbon tetrafluoride 2.361 2.824 -0.463
CH3F Methyl fluoride 2.081 2.540 -0.459
CH3F Methyl fluoride 2.081 2.540 -0.459
CO2 Carbon dioxide 2.058 2.507 -0.450
CO2 Carbon dioxide 2.058 2.507 -0.450
BF3 Borane, trifluoro- 1.972 2.420 -0.448
C3H2N2 Malononitrile 5.352 5.790 -0.437
O2 Oxygen diatomic 1.128 1.562 -0.434
C5H12 Butane, 2-methyl- 8.338 8.770 -0.432
NO Nitric oxide 1.277 1.698 -0.421
NO Nitric oxide 1.277 1.698 -0.421
HD Deuterium hydride 0.372 0.791 -0.419
SiF4 Silicon tetrafluoride 2.903 3.319 -0.416
H2 Hydrogen diatomic 0.372 0.787 -0.416
H2 Hydrogen diatomic 0.372 0.787 -0.416
CO Carbon monoxide 1.541 1.953 -0.412
CO Carbon monoxide 1.541 1.953 -0.412
D2 Deuterium diatomic 0.372 0.783 -0.411
O2 Oxygen diatomic 1.183 1.562 -0.379
O2 Oxygen diatomic 1.183 1.562 -0.379
FCN Cyanogen fluoride 2.176 2.550 -0.374
FCN Cyanogen fluoride 2.176 2.550 -0.374
PF5 Phosphorus pentafluoride 3.331 3.650 -0.319
N2 Nitrogen diatomic 1.395 1.710 -0.315
N2 Nitrogen diatomic 1.395 1.710 -0.315
N2 Nitrogen diatomic 1.395 1.710 -0.315
HF Hydrogen fluoride 0.563 0.800 -0.237
HF Hydrogen fluoride 0.563 0.800 -0.237
F2 Fluorine diatomic 0.962 1.160 -0.198
F2 Fluorine diatomic 0.962 1.160 -0.198
CO Carbon monoxide 1.787 1.953 -0.167
H2+ Hydrogen cation 0.314 0.469 -0.155
H2+ Hydrogen cation 0.314 0.469 -0.155
C10H8 Azulene 16.657 15.520 1.137
MgO magnesium oxide 7.509 1.750 5.759
CaO Calcium monoxide 10.916 2.841 8.075